ACCESSION: MSBNK-Eawag-EQ01149757
RECORD_TITLE: 4-Hydroxybenzaldehyde; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]-
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11497

CH$NAME: 4-Hydroxybenzaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆O₂
CH$EXACT_MASS: 122.0367794
CH$SMILES: C1=CC(=CC=C1C=O)O
CH$IUPAC: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
CH$LINK: CHEBI 17597
CH$LINK: PUBCHEM CID:126
CH$LINK: INCHIKEY RGHHSNMVTDWUBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 123

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-144
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.313 min

MS$FOCUSED_ION: BASE_PEAK 121.0295
MS$FOCUSED_ION: PRECURSOR_M/Z 121.0295
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-0006-9200000000-4ec07a001a9528226106
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0033 C2HO- 1 41.0033 -0.17
  49.0084 C4H- 1 49.0084 0.98
  65.0033 C4HO- 1 65.0033 0.15
  65.0397 C5H5- 1 65.0397 -0.33
  67.019 C4H3O- 1 67.0189 1.61
  70.0061 C3H2O2- 1 70.006 1
  91.0189 C6H3O- 1 91.0189 0.03
  92.0268 C6H4O- 1 92.0268 0.14
  93.0346 C6H5O- 1 93.0346 0.15
  95.0139 C5H3O2- 1 95.0139 0.27
  108.0219 C6H4O2- 1 108.0217 1.73
  120.0217 C7H4O2- 1 120.0217 0.56
  121.0295 C7H5O2- 1 121.0295 0.13
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0033 3492039.8 42
  49.0084 584274.4 7
  65.0033 467752.3 5
  65.0397 2690790 32
  67.019 308990.8 3
  70.0061 568393.3 6
  91.0189 5821932.5 70
  92.0268 82092720 999
  93.0346 9025776 109
  95.0139 2588242.8 31
  108.0219 2635948 32
  120.0217 6785710 82
  121.0295 20898906 254
//